N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide

C25H30N6O4S2 — CID 58392965

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide (PubChem CID 58392965) has the molecular formula C25H30N6O4S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide
• PubChem CID: 58392965
• Molecular Formula: C25H30N6O4S2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)Cc2nsc(C(=O)NCCc3ccc(C4=NCCN4)cc3)n2)c(C)c1
• InChI: InChI=1S/C25H30N6O4S2/c1-16-13-20(35-4)14-17(2)22(16)37(33,34)31(3)15-21-29-25(36-30-21)24(32)28-10-9-18-5-7-19(8-6-18)23-26-11-12-27-23/h5-8,13-14H,9-12,15H2,1-4H3,(H,26,27)(H,28,32)
• InChIKey: KSADDEKYZXRQJT-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 125.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide?

The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide (CID 58392965) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide.

What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide?

The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2nsc(C(=O)NCCc3ccc(C4=NCCN4)cc3)n2)c(C)c1.

What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide?

The InChIKey is KSADDEKYZXRQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S2/c1-16-13-20(35-4)14-17(2)22(16)37(33,34)31(3)15-21-29-25(36-30-21)24(32)28-10-9-18-5-7-19(8-6-18)23-26-11-12-27-23/h5-8,13-14H,9-12,15H2,1-4H3,(H,26,27)(H,28,32).

What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide?

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide has a molecular weight of 542.69 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,2,4-thiadiazole-5-carboxamide is sourced from PubChem (CID 58392965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).